3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid

C12H15NO5 — CID 89159084

IUPAC3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid
SMILESCC(C)(C)ONC(=O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-13-10(15)8-5-4-7(11(16)17)6-9(8)14/h4-6,14H,1-3H3,(H,13,15)(H,16,17)
InChIKeySHQKNXYCPBBMDI-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.55
Rot. Bonds3

About 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid

3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid (PubChem CID 89159084) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid
PubChem CID89159084
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid
SMILESCC(C)(C)ONC(=O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-13-10(15)8-5-4-7(11(16)17)6-9(8)14/h4-6,14H,1-3H3,(H,13,15)(H,16,17)
InChIKeySHQKNXYCPBBMDI-UHFFFAOYSA-N
XLogP1.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82723944
4-fluoro-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 91646563
4-chloro-3-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 57437880
4-carbonochloridoyl-3-hydroxybenzoic acid
CID 21397011
4-hydroxybenzoic acid;2-hydroxyterephthalic acid
CID 174971569
3-amino-4-methyl-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 82724682
4-(2-bromoacetyl)-3-hydroxybenzoic acid
CID 91882570
4-ethoxycarbonyl-2-hydroxybenzoic acid
CID 51063880
6-[(2-hydroxy-4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 61317558
2,3-dimethyl-N-[(2-methylpropan-2-yl)oxy]-1H-indole-5-carboxamide
CID 82725792
2-[(2-methylpropan-2-yl)oxycarbamoyl]pyridine-3-carboxylic acid
CID 82720780
3-hydroxy-4-methoxybenzoic acid
CID 12575

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid?
The IUPAC name of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid (CID 89159084) is 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid is CC(C)(C)ONC(=O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid?
The InChIKey is SHQKNXYCPBBMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)18-13-10(15)8-5-4-7(11(16)17)6-9(8)14/h4-6,14H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid?
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbamoyl]benzoic acid is sourced from PubChem (CID 89159084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).